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- ChemComp-L1Z: ~{N}-[3-[1-[[4-(5-methyl-6-oxidanylidene-3-phenyl-1~{H}-pyrazin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: L1Z
NameName: ~{N}-[3-[1-[[4-(5-methyl-6-oxidanylidene-3-phenyl-1~{H}-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide

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Chemical information

Composition
Formula: C33H34N6O3 / Number of atoms: 76 / Formula weight: 562.661 / Formal charge: 0
Others

6s9w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L1Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S9W
History
Create componentJul 15, 2019
Initial releaseOct 16, 2019
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)C5=C(N=C(C)C(=O)N5)c6ccccc6)c2c1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)C5=C(N=C(C(=O)N5)C)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)C5=C(N=C(C)C(=O)N5)c6ccccc6)c2c1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)C5=C(N=C(C(=O)N5)C)c6ccccc6

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InChI

InChI 1.03InChI=1S/C33H34N6O3/c1-3-29(40)35-25-13-14-27-28(19-25)39(33(42)36-27)26-15-17-38(18-16-26)20-22-9-11-24(12-10-22)31-30(23-7-5-4-6-8-23)34-21(2)32(41)37-31/h4-14,19,26H,3,15-18,20H2,1-2H3,(H,35,40)(H,36,42)(H,37,41)

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InChIKey

InChI 1.03HCHZPUXPCDNSSQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s9w:
Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 16a

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